(3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 211979
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: N1[C@H](C(=O)NCCc2ccc(cc2)OC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-23-17-8-6-14(7-9-17)10-11-20-19(22)18-12-15-4-2-3-5-16(15)13-21-18;/h2-9,18,21H,10-13H2,1H3,(H,20,22);1H/t18-;/m0./s1
• InChIKey: WLJDIZWLWWIPLA-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: (3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164267889
• PubChem CID: 52994140

CALCULATED PROPERTIES

• Acid pKa: 15.444771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21586144
• LogD (pH = 7.4): 1.9370911
• Log P: 2.5336192
• Molar Refractivity: 90.9952 cm^3
• Polarizability: 35.497616 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds